CID 138374194

K 41 sodium salt

Structural Information

Molecular Formula
C48H82O18
SMILES
C[C@@H]1[C@H](O[C@]([C@@H]([C@H]1O[C@H]2CC[C@@H]([C@H](O2)C)OC)C)(C)O)[C@H]3CC[C@@H](O3)[C@@H]4CC[C@@H](O4)[C@@]5([C@@H]([C@H](C6(O5)C([C@@H](C[C@H](O6)C[C@H]7[C@]([C@H]([C@@H]([C@](O7)([C@H](C(=O)O)O)O)C)OC)(C)OC)OC)C)C)OC)C
InChI
InChI=1S/C48H82O18/c1-23-38(62-37-20-18-30(54-10)28(6)59-37)25(3)46(9,52)65-39(23)33-16-15-31(60-33)32-17-19-35(61-32)45(8)42(57-13)27(5)48(66-45)24(2)34(55-11)21-29(63-48)22-36-44(7,58-14)41(56-12)26(4)47(53,64-36)40(49)43(50)51/h23-42,49,52-53H,15-22H2,1-14H3,(H,50,51)/t23-,24?,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,44-,45+,46-,47-,48?/m0/s1
InChIKey
QFHLVPYVNFSTBE-FYSYKGFRSA-N
Compound name
(2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-[[(2R,3R,4R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S,4S,5R,6S)-6-hydroxy-4-[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

946.5501 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.55738 279.1
[M+Na]+ 969.53932 279.0
[M-H]- 945.54282 281.1
[M+NH4]+ 964.58392 281.0
[M+K]+ 985.51326 282.0
[M+H-H2O]+ 929.54736 279.3
[M+HCOO]- 991.54830 281.9
[M+CH3COO]- 1005.5640 284.7
[M+Na-2H]- 967.52477 303.6
[M]+ 946.54955 284.1
[M]- 946.55065 284.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.